
 CHEMBL20191

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0427   -4.1566   -0.8634 C   0  0  0  0  0
   -0.6405   -3.8654    0.3137 C   0  0  0  0  0
   -0.2676   -2.7622    1.0856 C   0  0  0  0  0
    0.8040   -1.9466    0.6924 C   0  0  0  0  0
    1.5140   -2.2585   -0.4748 C   0  0  0  0  0
    1.1141   -3.3560   -1.2575 C   0  0  0  0  0
    2.7050   -1.5330   -0.9640 C   0  0  0  0  0
    2.8826   -1.2428   -2.1366 O   0  0  0  0  0
    3.6129   -1.4553    0.0366 O   0  0  0  0  0
    4.9482   -1.0870   -0.3424 C   0  0  0  0  0
    5.7603   -2.3688   -0.4743 C   0  0  0  0  0
    7.2219   -2.0983   -0.8141 C   0  0  0  0  0
    7.9957   -3.3681   -0.8534 C   0  0  0  0  0
    8.2430   -4.2681   -1.8681 C   0  0  0  0  0
    8.9907   -5.3236   -1.4146 N   0  0  0  0  0
    9.2019   -5.0788   -0.1427 C   0  0  0  0  0
    8.6253   -3.9030    0.2435 N   0  0  0  0  0
    1.1770   -0.2585    1.8821 I   0  0  0  0  0
   -0.2538   -5.0076   -1.4723 H   0  0  0  0  0
   -1.4729   -4.4914    0.6272 H   0  0  0  0  0
   -0.8315   -2.5470    1.9911 H   0  0  0  0  0
    1.6493   -3.5952   -2.1758 H   0  0  0  0  0
    5.3505   -0.4594    0.4600 H   0  0  0  0  0
    4.9699   -0.4941   -1.2639 H   0  0  0  0  0
    5.3053   -3.0123   -1.2389 H   0  0  0  0  0
    5.6839   -2.9360    0.4632 H   0  0  0  0  0
    7.6618   -1.4194   -0.0734 H   0  0  0  0  0
    7.2917   -1.5957   -1.7864 H   0  0  0  0  0
    7.9128   -4.2171   -2.8980 H   0  0  0  0  0
    9.7559   -5.7079    0.5410 H   0  0  0  0  0
    8.6498   -3.5116    1.1751 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20191

>  <PubChem CID>
10618217

>  <Formula>
C13H13IN2O2

>  <Molecular Weight>
356.163000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl 2-iodobenzoate

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=O)OCCCC2=CN=CN2)I

>  <Isomeric SMILES>
C1=CC=C(C(=C1)C(=O)OCCCC2=CN=CN2)I

>  <InChI Std. ID>
InChI=1S/C13H13IN2O2/c14-12-6-2-1-5-11(12)13(17)18-7-3-4-10-8-15-9-16-10/h1-2,5-6,8-9H,3-4,7H2,(H,15,16)

>  <InChI Key>
AVYKVIPNQOLGOF-UHFFFAOYSA-N

